CID 16773197

2-(2-chlorobenzamido)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C12H8ClNO3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=C(C=CS2)C(=O)O)Cl
InChI
InChI=1S/C12H8ClNO3S/c13-9-4-2-1-3-7(9)10(15)14-11-8(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17)
InChIKey
BNTLBVJHMYXNAE-UHFFFAOYSA-N
Compound name
2-[(2-chlorobenzoyl)amino]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.99133 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.998606 159.6
[M+Na]+ 303.980548 168.3
[M-H]- 279.984054 166.0
[M+NH4]+ 299.025153 177.7
[M+K]+ 319.954488 163.0
[M+H-H2O]+ 263.988590 154.5
[M+HCOO]- 325.989531 174.3
[M+CH3COO]- 340.005181 193.6
[M+Na-2H]- 301.965996 159.5
[M]+ 280.99078142 163.1
[M]- 280.99187858 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.